#------------------------------------------------------------------------------
#$Date: 2010-04-10 19:37:29 +0100 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009774.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009774
loop_
_publ_author_name
'Kohler, T.'
'Armbruster, T.'
'Libowitzky, E.'
_publ_section_title
;
 Hydrogen bonding and Jahn-Teller distortion in groutite, alpha-MnOOH,
 and manganite, gamma-MnOOH, and their relations to the manganese
 dioxides ramsdellite and pyrolusite
 Locality: Nchwaning Mine, Kalahari manganese field, Republic of South Africa
 Note: Uiso corrected
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              486
_journal_page_last               500
_journal_volume                  133
_journal_year                    1997
_chemical_formula_sum            'H Mn O2'
_chemical_name_mineral           Manganite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.38
_cell_angle_gamma                90
_cell_length_a                   5.304
_cell_length_b                   5.277
_cell_length_c                   5.304
_cell_volume                     135.217
_exptl_crystal_density_diffrn    4.320
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_12377'
_[local]_cod_chemical_formula_sum_orig 'Mn O2 H'
_cod_database_code               9009774
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn -0.23684 0.01033 0.75464 0.00630
O2 0.87520 0.12560 0.12060 0.00610
O1 0.37490 0.12380 0.62790 0.00830
H 0.28400 0.02700 0.72500 0.02900
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn 0.00451 0.00564 0.00477 0.00070 -0.00209 -0.00056
O2 0.00580 0.00670 0.00640 0.00070 0.00300 -0.00080
O1 0.00610 0.00620 0.00660 0.00010 -0.00350 -0.00040